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ASINEX-ZINC04375327

 MMsINC code: MMs00328106
Type: Neutral
Formula: C9H10N2O4
SMILES:   O(C/C(=N\O)/N)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C9H10N2O4/c10-8(11-14)5-15-7-3-1-6(2-4-7)9(12)13/h1-4,14H,5H2,(H2,10,11)(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -1.49844  SlogP: 0.51  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00533223  Sterimol/B1: 2.37337  Sterimol/B2: 2.37572  Sterimol/B3: 2.61027
  Sterimol/B4: 4.92355  Sterimol/L: 14.1566 
 
 Surface and Volume Properties
  Accessible surface: 414.775  Positive charged surface: 253.999  Negative charged surface: 160.776  Volume: 185.125
  Hydrophobic surface: 173.559  Hydrophilic surface: 241.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00328107
ASINEX-ZINC04375327